Prallethrin_RS_CONF52_octanol

Title:	Prallethrin_RS_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445694
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF52_octanol
O	-0.651719	0.118759	0.900685
O	-1.584847	-1.267236	2.371822
O	3.176538	-1.922266	-0.273437
C	-3.432787	0.811985	-0.105965
C	-2.954961	-0.350109	-0.905704
C	-2.929585	-0.417787	0.628897
C	-2.676117	2.117410	-0.106919
C	-4.928504	1.011865	-0.010712
C	-1.723579	-0.299965	-1.731695
C	-1.680157	-0.560037	1.393240
C	-1.042787	-1.375348	-2.135008
C	0.639391	-0.093633	1.476259
C	0.151008	-1.254116	-3.030164
C	-1.427655	-2.769865	-1.738483
C	1.239420	-1.448326	1.110996
C	1.539181	0.923332	0.822786
C	2.528038	0.342108	0.130137
C	2.427134	-1.117736	0.236848
C	1.307156	2.376275	1.006238
C	3.609382	1.024896	-0.652964
C	4.448257	1.876210	0.180868
C	5.121519	2.584128	0.880794
H	-3.738453	-0.983082	-1.314928
H	-3.712132	-1.027812	1.065104
H	-2.819603	2.647255	0.836801
H	-1.607580	2.016798	-0.272266
H	-3.066445	2.757779	-0.901001
H	-5.197495	1.532335	0.910754
H	-5.289825	1.611451	-0.848791
H	-5.468562	0.064169	-0.026216
H	-1.384885	0.678534	-2.058458
H	0.595541	0.066870	2.557106
H	0.545220	-2.094863	0.570366
H	1.571806	-2.002394	1.990380
H	0.359216	-0.219000	-3.301860
H	1.045197	-1.666077	-2.554272
H	0.007301	-1.821481	-3.954310
H	-1.938928	-2.809281	-0.776197
H	-2.099027	-3.216350	-2.478661
H	-0.553342	-3.420503	-1.680368
H	1.842825	2.725259	1.893647
H	0.253107	2.603976	1.161733
H	1.666029	2.959704	0.158951
H	4.231853	0.277638	-1.150772
H	3.167676	1.630924	-1.449848
H	5.723401	3.206071	1.504549

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.327049
O1	C12	1.429462
O2	C10	1.211131
O3	C18	1.212133
C4	C8	1.512017
C4	C7	1.508869
C4	C5	1.489417
C4	C6	1.518412
C5	C9	1.483603
C5	C6	1.536302
C5	H23	1.087188
C6	H24	1.083876
C6	C10	1.471572
C7	H26	1.085925
C7	H27	1.092243
C7	H25	1.091756
C8	H28	1.091945
C8	H30	1.090885
C8	H29	1.091986
C9	H31	1.085794
C9	C11	1.335136
C11	C14	1.500011
C11	C13	1.497046
C12	C15	1.525990
C12	H32	1.093579
C12	C16	1.506940
C13	H37	1.093892
C13	H36	1.093508
C13	H35	1.090245
C14	H40	1.091389
C14	H39	1.094510
C14	H38	1.090389
C15	C18	1.511320
C15	H34	1.091232
C15	H33	1.091881
C16	C17	1.339934
C16	C19	1.482745
C17	C20	1.499584
C17	C18	1.467213
C19	H41	1.093721
C19	H42	1.089516
C19	H43	1.089529
C20	H45	1.094257
C20	C21	1.457300
C20	H44	1.092555
C21	C22	1.201801
C22	H46	1.066839

Solvation input


CPCM Dielectric	-0.03226175Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-964.16634820	Eh
Nuclear Repulsion	1872.22580456	Eh
Electronic Energy	-2836.39215275	Eh
One Electron Energy	-5028.96068950	Eh
Two Electron Energy	2192.56853675	Eh
Potential Energy	-1923.94131336	Eh
Kinetic Energy	959.77496516	Eh
Virial Ratio	2.00457543
Dispersion correction	-0.026482399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.99384	13.71190	-1.28195
y	5.35323	-3.40545	1.94778
z	-9.98547	9.47994	-0.50553
μ [Debye]			6.06462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.1663482	Eh
Final Single Point Energy	-964.1928306
CPCM Dielectric	-0.03226175	Eh
Nuclear Repulsion	1872.22580456	Eh
Dispersion correction	-0.026482399	Eh

Report data

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